(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate

C18H21NO8 — CID 168989486

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate
SMILESCCN(C(=O)OCc1oc(=O)oc1C)C(C)Cc1ccc2c(c1)OC(O)O2
InChIInChI=1S/C18H21NO8/c1-4-19(16(20)23-9-15-11(3)24-17(21)27-15)10(2)7-12-5-6-13-14(8-12)26-18(22)25-13/h5-6,8,10,18,22H,4,7,9H2,1-3H3
InChIKeyAOCKQWLOKUZRQG-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.18
Rot. Bonds6

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate (PubChem CID 168989486) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate
PubChem CID168989486
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate
SMILESCCN(C(=O)OCc1oc(=O)oc1C)C(C)Cc1ccc2c(c1)OC(O)O2
InChIInChI=1S/C18H21NO8/c1-4-19(16(20)23-9-15-11(3)24-17(21)27-15)10(2)7-12-5-6-13-14(8-12)26-18(22)25-13/h5-6,8,10,18,22H,4,7,9H2,1-3H3
InChIKeyAOCKQWLOKUZRQG-UHFFFAOYSA-N
XLogP2.18
TPSA111.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate (CID 168989486) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate is CCN(C(=O)OCc1oc(=O)oc1C)C(C)Cc1ccc2c(c1)OC(O)O2.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate?
The InChIKey is AOCKQWLOKUZRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO8/c1-4-19(16(20)23-9-15-11(3)24-17(21)27-15)10(2)7-12-5-6-13-14(8-12)26-18(22)25-13/h5-6,8,10,18,22H,4,7,9H2,1-3H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate has a molecular weight of 379.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 168989486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).